[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C16H14N2O6 — CID 8648318

IUPAC[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCOC2=O)cc1
InChIInChI=1S/C16H14N2O6/c1-22-13-4-2-11(3-5-13)8-12(9-17)15(20)24-10-14(19)18-6-7-23-16(18)21/h2-5,8H,6-7,10H2,1H3/b12-8+
InChIKeyYGOYRMCLLIGKPB-XYOKQWHBSA-N
MW330.30 g/mol
LogP1.12
Rot. Bonds5

About [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 8648318) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID8648318
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCOC2=O)cc1
InChIInChI=1S/C16H14N2O6/c1-22-13-4-2-11(3-5-13)8-12(9-17)15(20)24-10-14(19)18-6-7-23-16(18)21/h2-5,8H,6-7,10H2,1H3/b12-8+
InChIKeyYGOYRMCLLIGKPB-XYOKQWHBSA-N
XLogP1.12
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644597
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516715
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2407498

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 8648318) is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCOC2=O)cc1.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YGOYRMCLLIGKPB-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-22-13-4-2-11(3-5-13)8-12(9-17)15(20)24-10-14(19)18-6-7-23-16(18)21/h2-5,8H,6-7,10H2,1H3/b12-8+.
What are the key properties of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 330.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8648318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).